 &control
    calculation='relax',
    prefix='relax',
    outdir = './outdir',
    pseudo_dir = '/home/comlab/Research/psuedo_sr',
    restart_mode = 'restart'
 /

 &system
    ibrav = 14, a = 10.96201, b = 10.96201, c= 5.48100, COSAB = 0.5601417, COSBC = 0.5601417, COSAC = 0.5601417
    nat = 39, ntyp = 3,
    ecutwfc = 30,
    ecutrho = 240,
    occupations = 'smearing', degauss = 0.001, smearing = 'gaussian',
    nspin=2,
    starting_magnetization(1) =   4
    starting_magnetization(2) =  0
    starting_magnetization(3) =  0             
 /

 &electrons
    conv_thr = 1.0e-6
    electron_maxstep = 400
    mixing_beta = 0.7

 /
 &ions
 /

ATOMIC_SPECIES
     Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
     Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
     O  15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Ti     0.176453993         0.176453993         0.352908999
Ti     0.176453993         0.676454008         0.352908999
Ti     0.676454008         0.176453993         0.352908999
Ti     0.676454008         0.676454008         0.352908999
Ti     0.323545992         0.323545992         0.647091985
Ti     0.323545992         0.823545992         0.647091985
Ti     0.823545992         0.323545992         0.647091985
Ti     0.823545992         0.823545992         0.647091985
Fe     0.070804998         0.070804998         0.141610995
Fe     0.070804998         0.570805013         0.141610995
Fe     0.570805013         0.070804998         0.141610995
Fe     0.570805013         0.570805013         0.141610995
Fe     0.429194987         0.929194987         0.858389974
Fe     0.929194987         0.429194987         0.858389974
Fe     0.929194987         0.929194987         0.858389974
O     0.273573995         0.466807991         0.282036990
O     0.273573995         0.966808021         0.282036990
O     0.773573995         0.466807991         0.282036990
O     0.773573995         0.966808021         0.282036990
O     0.466807991         0.141019002         0.547149003
O     0.466807991         0.641018987         0.547149003
O     0.966808021         0.141019002         0.547149003
O     0.966808021         0.641018987         0.547149003
O     0.141019002         0.273573995         0.933615983
O     0.141019002         0.773573995         0.933615983
O     0.641018987         0.273573995         0.933615983
O     0.641018987         0.773573995         0.933615983
O     0.226426005         0.033192001         0.717962980
O     0.226426005         0.533191979         0.717962980
O     0.726426005         0.033192001         0.717962980
O     0.726426005         0.533191979         0.717962980
O     0.358981997         0.226426005         0.066384003
O     0.358981997         0.726426005         0.066384003
O     0.858982027         0.226426005         0.066384003
O     0.858982027         0.726426005         0.066384003
O     0.033192001         0.358981997         0.452852011
O     0.033192001         0.858982027         0.452852011
O     0.533191979         0.358981997         0.452852011
O     0.533191979         0.858982027         0.452852011
K_POINTS (automatic)
   4 4 7 0 0 0
HUBBARD (atomic)
  U Fe-3d 5.3

